General Information of the Compound
| Compound ID |
CP0475896
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| Compound Name |
CHEMBL4060830
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| Formula |
C92H151N19O22
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| Molecular Weight |
1875.331
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| Canonical SMILES |
CCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC(CCCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC(N)=O)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C92H151N19O22/c1-7-9-11-12-13-14-15-16-20-32-76(114)102-58-64-33-37-65(38-34-64)80(118)107-70(87(125)126)41-42-77(115)98-45-24-48-130-50-52-132-53-51-131-49-25-46-99-78(116)59-133-60-79(117)103-72(55-62-35-39-66(112)40-36-62)84(122)110-92(5,57-63-26-18-17-19-27-63)89(129)109-71(54-61(3)4)83(121)104-67(28-10-8-2)81(119)106-69(30-22-43-100-90(94)95)86(124)111-47-23-31-74(111)85(123)105-68(29-21-44-101-91(96)97-6)82(120)108-73(88(127)128)56-75(93)113/h17-19,26-27,35-36,39-40,61,64-65,67-74,112H,7-16,20-25,28-34,37-38,41-60H2,1-6H3,(H2,93,113)(H,98,115)(H,99,116)(H,102,114)(H,103,117)(H,104,121)(H,105,123)(H,106,119)(H,107,118)(H,108,120)(H,109,129)(H,110,122)(H,125,126)(H,127,128)(H4,94,95,100)(H3,96,97,101)/t64-,65-,67?,68-,69-,70-,71-,72-,73-,74-,92?/m0/s1
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| InChIKey |
IQEKJQLLVILLTE-PPOGYWQOSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2